O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine

C11H14FNO3 — CID 117326478

IUPACO-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine
SMILESCC(F)c1cc(CON)c2c(c1)OCCO2
InChIInChI=1S/C11H14FNO3/c1-7(12)8-4-9(6-16-13)11-10(5-8)14-2-3-15-11/h4-5,7H,2-3,6,13H2,1H3
InChIKeyXOTTYSUHYJXJLI-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.88
Rot. Bonds3

About O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine

O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine (PubChem CID 117326478) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine.

Molecular Properties

Compound NameO-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine
PubChem CID117326478
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC NameO-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine
SMILESCC(F)c1cc(CON)c2c(c1)OCCO2
InChIInChI=1S/C11H14FNO3/c1-7(12)8-4-9(6-16-13)11-10(5-8)14-2-3-15-11/h4-5,7H,2-3,6,13H2,1H3
InChIKeyXOTTYSUHYJXJLI-UHFFFAOYSA-N
XLogP1.88
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one
CID 84700657
O-[2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]ethyl]hydroxylamine
CID 117326465
O-[2-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117364283
O-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117298626
O-[[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323149
2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
CID 84779364
O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117331328
O-[(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydroxylamine
CID 117298625
O-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323146
O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117397778
2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117435269
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533

Frequently Asked Questions

What is the IUPAC name of O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine?
The IUPAC name of O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine (CID 117326478) is O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine.
What is the SMILES notation for O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine?
The canonical SMILES for O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine is CC(F)c1cc(CON)c2c(c1)OCCO2.
What is the InChIKey of O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine?
The InChIKey is XOTTYSUHYJXJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-7(12)8-4-9(6-16-13)11-10(5-8)14-2-3-15-11/h4-5,7H,2-3,6,13H2,1H3.
What are the key properties of O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine?
O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine has a molecular weight of 227.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine is sourced from PubChem (CID 117326478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).